Compound Detail
CHEMBL436980
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C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NCC(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL436980 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DNEAOIQRXITGGV-VNNQLOJDSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
767.9
MW (Da)
5.94
ALogP
8
HBA
3
HBD
148.2
PSA (Ų)
0.20
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.15 | 6.3775 | 71.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 71.0 | nM | 7.15 | Inhibition of HCV NS3 protease in presence of pH 6.0 buffer | 17449253 |
| Unchecked | Ki | = | 349.0 | nM | 6.46 | Inhibition of HCV NS3 protease in presence of pH 7.0 buffer | 17449253 |
| Unchecked | Ki | = | 734.0 | nM | 6.13 | Inhibition of HCV NS3 protease in presence of pH 8.0 buffer | 17449253 |
| Unchecked | Ki | = | 1690.0 | nM | 5.77 | Inhibition of HCV NS3 protease in presence of pH 7.5 HEPES buffer | 17449253 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17449253 | 10.1016/j.bmc.2007.03.089 | Unchecked | 4 |
| 17449253 | 10.1016/j.bmc.2007.03.089 | Hepatitis C virus | 1 |
Data from ChEMBL 36 via Core Engine